Spektraris NMR
Caseamembrol A
Common Name: Caseamembrol A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11+/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1
InChIKey: InChIKey=FGGPIWICAGRSLN-WZBIUJGPSA-N
Formula: C29H42O8
Molecular Weight: 518.640092
Exact Mass: 518.287968
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shen, Y.C., Wang, L.T., Wang, C.H., Khalil, A.T., Guh, J.H. Chem Pharm Bull (2004) 52, 108-10
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH2) | 26.2 |
| 2 (CH) | 70.5 |
| 3 (CH) | 124.2 |
| 4 (C) | 144.3 |
| 5 (C) | 53.5 |
| 6 (CH) | 74.1 |
| 7 (CH2) | 37.6 |
| 8 (CH) | 36.8 |
| 9 (C) | 38.4 |
| 10 (CH) | 41.5 |
| 11 (CH2) | 30.1 |
| 12 (CH) | 128.9 |
| 13 (C) | 135.9 |
| 14 (CH) | 141.3 |
| 15 (CH2) | 111.1 |
| 16 (CH3) | 12 |
| 17 (CH3) | 15.6 |
| 18 (CH) | 95.2 |
| 19 (CH) | 96.8 |
| 20 (CH3) | 25.1 |
| 2a (C) | 176.6 |
| 2b (CH) | 41.2 |
| 2c (CH2) | 26.8 |
| 2d (CH3) | 11.7 |
| 2ba (CH3) | 16.6 |
| 18a (C) | 170.2 |
| 18b (CH3) | 21.3 |
| 19a (C) | 169.5 |
| 19b (CH3) | 21.7 |
